GENERAL INFO

Title: re-bpy-3co-NNOcentral-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108043
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N4O4Re
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1099.54007923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.4643 -8.4599 7.2782 34.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5724 -147.4746 -187.2790 47.7825 -36.9083 4.8960

JOB |

Energies

Energy Value Units
SCF Done: -1099.54007923 Eh
Zero-point correction 0.194770 Eh
Thermal correction to Energy 0.215274 Eh
Thermal correction to Enthalpy 0.216218 Eh
Thermal correction to Gibbs Free Energy 0.143428 Eh
Sum of electronic and zero-point Energies -1099.345309 Eh
Sum of electronic and thermal Energies -1099.324805 Eh
Sum of electronic and thermal Enthalpies -1099.323861 Eh
Sum of electronic and thermal Free Energies -1099.396651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.4643 -8.4599 7.2782 34.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5725 -147.4746 -187.2791 47.7826 -36.9083 4.8960

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